Navigation

HEAS Data Platform · Materials Science Database

K2RbNbTe4

Alexandria ALEX

Alex-ID: agm017225079 · Space group: I-42m (#121)

Basic Information

Formula
K2RbNbTe4
Alex-ID
agm017225079
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
333.21
ų
Cell a
7.5668
Å
Cell b
7.5668
Å
Cell c
7.5668
Å
α angle
110.50
°
β angle
110.50
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbNbTe4
K
2.00 · 25.0%
Rb
1.00 · 12.5%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-32.0813
eV
Raw total energy
-32.0813
eV

Electronic Structure

Indirect band gap
1.1471
eV
Direct band gap
1.1497
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

K3NbTe4 Rb3NbTe4

Computed at

2024-12-19 04:42:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017225079).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017225079
data_agm017225079
_cell_length_a     7.56685
_cell_length_b     7.56685
_cell_length_c     7.56685
_cell_angle_alpha  110.50067
_cell_angle_beta   110.50067
_cell_angle_gamma  107.43139
_cell_volume       333.20514
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00777 0.65251 0.00000 1.00000
  Te2 Te 0.99223 0.99223 0.64474 1.00000
  Te3 Te 0.34749 0.34749 0.35526 1.00000
  Te4 Te 0.65251 0.00777 0.00000 1.00000
Get direct link